Information card for entry 2011957

Structure parameters

• Common name: gabapentin monohydrate
• Chemical name: 1-(aminomethyl)cyclohexaneacetic acid monohydrate
• Formula: C9 H19 N O3
• Calculated formula: C9 H19 N O3
• SMILES: [O-]C(=O)CC1(CCCCC1)C[NH3+].O
• Title of publication: Gabapentin and gabapentin monohydrate
• Authors of publication: Ibers, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 641 - 643
• a: 14.567 ± 0.003 Å
• b: 9.2153 ± 0.0018 Å
• c: 7.6503 ± 0.0015 Å
• α: 90°
• β: 93.375 ± 0.003°
• γ: 90°
• Cell volume: 1025.2 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes